1-methyl-N-(piperidin-4-yl)-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 352579
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c1(C(=O)N(Cc2cnccc2)C2CCNCC2)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C1CCNCC1)Cc1cccnc1)C
• InChI: InChI=1S/C19H27N5O/c1-3-5-16-12-18(23(2)22-16)19(25)24(17-7-10-20-11-8-17)14-15-6-4-9-21-13-15/h4,6,9,12-13,17,20H,3,5,7-8,10-11,14H2,1-2H3
• InChIKey: ACZXSZXWMPBIOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(piperidin-4-yl)-3-propyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-(piperidin-4-yl)-5-propyl-N-(pyridin-3-ylmethyl)pyrazole-3-carboxamide
• Synonyms: 1-methyl-N-4-piperidinyl-3-propyl-N-(3-pyridinylmethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2463703
• LogD (pH = 7.4): -1.4901174
• Log P: 1.046133
• Molar Refractivity: 110.1422 cm^3
• Polarizability: 37.720375 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.19
• LOG S: -1.86
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6